GD038016

Name:

s-{1-[5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,7-dihydroxy-6,6-dimethyl-3-oxido-8,12 -dioxo-2,4-dioxa-9,13-diaza-3lambda~5~-phosphapentadecan-15-yl} (2s,6r)-6-[(8s,9s,10r,13r,14s,17r)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta [a]phenanthren-17-yl]-2-methylheptanethioate (non-preferred name)

Formula:

C48H75O15N7P2S

Smiles:

C[C@@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O

Aglycone:

COP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)CCCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• 55X

AD00019

Formula: H3O4P

Smiles:

O=P(O)(O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.93	Num_rotatable_bonds:	0
MolWt:	97.99	Num_heavy_atoms:	5
TPSA:	77.76	NumAromaticRings:	0

AD00058

Formula: C5H4N5

Smiles:

Nc1ncnc2c1N=C[N]2

HBA:	5	RingCount:	2
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.03	Num_rotatable_bonds:	0
MolWt:	134.12	Num_heavy_atoms:	10
TPSA:	78.26	NumAromaticRings:	1

AD23828

Formula: C39H65O9N2PS

Smiles:

COP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)CCCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

HBA:	11	RingCount:	4
HBD:	4	FractionCSP3:	0.85
AlogP:	6.61	Num_rotatable_bonds:	18
MolWt:	768.99	Num_heavy_atoms:	52
TPSA:	168.33	NumAromaticRings:	0